General Information of the Compound
| Compound ID |
CP0394216
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| Compound Name |
8-(1-(3-(trifluoromethyl)benzyl)-1H-pyrazol-4-yl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
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| Structure |
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| Formula |
C18H15F3N6O2
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| Molecular Weight |
404.352
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| Canonical SMILES |
Cn1c2nc([nH]c2c(=O)n(C)c1=O)-c1cnn(Cc2cccc(c2)C(F)(F)F)c1
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| InChI |
InChI=1S/C18H15F3N6O2/c1-25-15-13(16(28)26(2)17(25)29)23-14(24-15)11-7-22-27(9-11)8-10-4-3-5-12(6-10)18(19,20)21/h3-7,9H,8H2,1-2H3,(H,23,24)
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| InChIKey |
BXOBNALLJPAQHL-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00840, Adenosine receptor A1
Protein ID: PT00862, Adenosine receptor A2a
Protein ID: PT01278, Adenosine receptor A2b
Protein ID: PT01279, Adenosine receptor A3